1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea

C16H17N3O4 — CID 108884371

IUPAC1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea
SMILESCCOc1ccc(CNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17N3O4/c1-2-23-15-9-3-12(4-10-15)11-17-16(20)18-13-5-7-14(8-6-13)19(21)22/h3-10H,2,11H2,1H3,(H2,17,18,20)
InChIKeyPANLUCIVNZWHGG-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.32
Rot. Bonds6

About 1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea

1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea (PubChem CID 108884371) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea
PubChem CID108884371
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea
SMILESCCOc1ccc(CNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17N3O4/c1-2-23-15-9-3-12(4-10-15)11-17-16(20)18-13-5-7-14(8-6-13)19(21)22/h3-10H,2,11H2,1H3,(H2,17,18,20)
InChIKeyPANLUCIVNZWHGG-UHFFFAOYSA-N
XLogP3.32
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)-2-(4-nitrophenyl)acetamide
CID 1377182
1-(2-chloro-5-nitrophenyl)-3-[(4-ethoxyphenyl)methyl]urea
CID 108884373
1-(4-acetylphenyl)-3-[(4-ethoxyphenyl)methyl]urea
CID 108884380
4-ethoxy-N-[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]benzamide
CID 60552577
N-[(4-methoxyphenyl)methyl]-N'-(4-nitrophenyl)oxamide
CID 2889588
1-(3,4-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methyl]urea
CID 108884279
N-[4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 895335
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(3-nitrophenyl)urea
CID 38283099
1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-3-(4-nitrophenyl)urea
CID 135222670
1-[(4-ethoxyphenyl)methyl]-3-ethylurea
CID 108884423
1-[(4-ethoxyphenyl)methyl]-3-(3-methylphenyl)urea
CID 108884386
[4-[(4-nitrophenoxy)carbonylamino]phenyl]methylcarbamic acid
CID 174223547

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea (CID 108884371) is 1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea is CCOc1ccc(CNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea?
The InChIKey is PANLUCIVNZWHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-2-23-15-9-3-12(4-10-15)11-17-16(20)18-13-5-7-14(8-6-13)19(21)22/h3-10H,2,11H2,1H3,(H2,17,18,20).
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea?
1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea has a molecular weight of 315.33 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 108884371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).